tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate

C18H31NO4Si — CID 122395221

IUPACtert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate
SMILESC#C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4Si/c1-10-13-14(23-24(8,9)18(5,6)7)11-12-15(20)19(13)16(21)22-17(2,3)4/h1,13-14H,11-12H2,2-9H3/t13-,14+/m1/s1
InChIKeyMCHIVTQEZPKOTE-KGLIPLIRSA-N
MW353.54 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate

tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate (PubChem CID 122395221) has the molecular formula C18H31NO4Si and a molecular weight of 353.54 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate
PubChem CID122395221
Molecular FormulaC18H31NO4Si
Molecular Weight353.54 g/mol
Exact Mass353.20
IUPAC Nametert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate
SMILESC#C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4Si/c1-10-13-14(23-24(8,9)18(5,6)7)11-12-15(20)19(13)16(21)22-17(2,3)4/h1,13-14H,11-12H2,2-9H3/t13-,14+/m1/s1
InChIKeyMCHIVTQEZPKOTE-KGLIPLIRSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-formylpyrrolidine-1-carboxylate
CID 87184709
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 16732142
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54215964
tert-butyl 3-amino-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 171756063
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxypiperidine-1-carboxylate
CID 11554705
tert-butyl (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formylpiperidine-1-carboxylate
CID 102410807
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178119932

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate (CID 122395221) is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate is C#C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate?
The InChIKey is MCHIVTQEZPKOTE-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H31NO4Si/c1-10-13-14(23-24(8,9)18(5,6)7)11-12-15(20)19(13)16(21)22-17(2,3)4/h1,13-14H,11-12H2,2-9H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate?
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate has a molecular weight of 353.54 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate is sourced from PubChem (CID 122395221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).